7902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 17 3 5 6 4 7 8 9 10 11 12 13 14 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5.4641 2.866 3.732 4.5981 2 2.866 4.1306 3.3335 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 6.001 0.75 0.25 0.75 0.25 0.75 -0.75 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 0.44 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 28.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0622000000000000000000000000000000000000000000000000000000000000000001E00000800000000E180060200030002000000000000000000000000000000000800000210000000000000000000001000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethanol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethanol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethanol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethanol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UEEJHVSXFDXPFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 89.084064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H11NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 89.13624 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 23.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 89.084064 6 0 0 0 0 0 0 0 1 1